6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile

C19H18N8 — CID 58558098

IUPAC6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile
SMILESC[C@@H]1CCN(c2ccc(C#N)nn2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H18N8/c1-12-5-7-26(17-3-2-13(8-20)24-25-17)11-15(12)19-23-10-14-9-22-18-16(27(14)19)4-6-21-18/h2-4,6,9-10,12,15,21H,5,7,11H2,1H3/t12-,15+/m1/s1
InChIKeyHQHVCDPNZBAMNI-DOMZBBRYSA-N
MW358.41 g/mol
LogP2.50
Rot. Bonds2

About 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile

6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 58558098) has the molecular formula C19H18N8 and a molecular weight of 358.41 g/mol. Its IUPAC name is 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile
PubChem CID58558098
Molecular FormulaC19H18N8
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile
SMILESC[C@@H]1CCN(c2ccc(C#N)nn2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H18N8/c1-12-5-7-26(17-3-2-13(8-20)24-25-17)11-15(12)19-23-10-14-9-22-18-16(27(14)19)4-6-21-18/h2-4,6,9-10,12,15,21H,5,7,11H2,1H3/t12-,15+/m1/s1
InChIKeyHQHVCDPNZBAMNI-DOMZBBRYSA-N
XLogP2.50
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 58557153
(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbaldehyde
CID 129131122
4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-4-oxobutanenitrile
CID 58557997
1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 58557589
12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58557279
1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 123203516
(3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 67998637
azetidin-1-yl-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557367
(2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol
CID 137466208
[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 123273203
3-methylsulfanyl-1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one
CID 129131206
(4,4-difluorocyclohexyl)-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 123767693

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile (CID 58558098) is 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile is C[C@@H]1CCN(c2ccc(C#N)nn2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is HQHVCDPNZBAMNI-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H18N8/c1-12-5-7-26(17-3-2-13(8-20)24-25-17)11-15(12)19-23-10-14-9-22-18-16(27(14)19)4-6-21-18/h2-4,6,9-10,12,15,21H,5,7,11H2,1H3/t12-,15+/m1/s1.
What are the key properties of 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile?
6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 358.41 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 58558098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).